4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid

C25H19F3N6O5 — CID 57326137

IUPAC4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N6O3.C2HF3O2/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14;3-2(4,5)1(6)7/h2-13H,24H2,1H3,(H,25,26,30);(H,6,7)
InChIKeyGIROFKTXKIZANA-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.51
Rot. Bonds4

About 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid

4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 57326137) has the molecular formula C25H19F3N6O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID57326137
Molecular FormulaC25H19F3N6O5
Molecular Weight540.46 g/mol
Exact Mass540.14
IUPAC Name4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N6O3.C2HF3O2/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14;3-2(4,5)1(6)7/h2-13H,24H2,1H3,(H,25,26,30);(H,6,7)
InChIKeyGIROFKTXKIZANA-UHFFFAOYSA-N
XLogP3.51
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid (CID 57326137) is 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GIROFKTXKIZANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3.C2HF3O2/c1-32-17-12-10-16(11-13-17)29-23(31)28-19-5-3-2-4-18(19)25-20(21(28)27-29)26-22(30)14-6-8-15(24)9-7-14;3-2(4,5)1(6)7/h2-13H,24H2,1H3,(H,25,26,30);(H,6,7).
What are the key properties of 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid?
4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57326137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).